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PUBCHEM-ZINC06017728

 MMsINC code: MMs03493594
Type: Neutral
Formula: C17H10Cl2O6
SMILES:   ClC=1C2c3c4OC(=O)C5=C(c4c(OC)cc3OC2OC=1Cl)CCC5=O
InChI:   InChI=1/C17H10Cl2O6/c1-22-7-4-8-11(12-13(18)15(19)25-17(12)23-8)14-10(7)5-2-3-6(20)9(5)16(21)24-14/h4,12,17H,2-3H2,1H3/t12-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=99.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.167 g/mol  logS: -5.46727  SlogP: 3.4275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751832  Sterimol/B1: 1.97709  Sterimol/B2: 3.62144  Sterimol/B3: 4.44597
  Sterimol/B4: 9.2698  Sterimol/L: 12.9518 
 
 Surface and Volume Properties
  Accessible surface: 531.989  Positive charged surface: 288.852  Negative charged surface: 243.137  Volume: 297.5
  Hydrophobic surface: 394.348  Hydrophilic surface: 137.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.